1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

C18H26N6O2 — CID 137084168

IUPAC1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCC[C@H]1CCCCN1Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H26N6O2/c25-17(20-12-16-21-18(26)23-22-16)19-10-9-15-8-4-5-11-24(15)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,19,20,25)(H2,21,22,23,26)/t15-/m1/s1
InChIKeyCTJCVIYQVJNGFM-OAHLLOKOSA-N
MW358.45 g/mol
LogP1.34
Rot. Bonds7

About 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 137084168) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
PubChem CID137084168
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCC[C@H]1CCCCN1Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H26N6O2/c25-17(20-12-16-21-18(26)23-22-16)19-10-9-15-8-4-5-11-24(15)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,19,20,25)(H2,21,22,23,26)/t15-/m1/s1
InChIKeyCTJCVIYQVJNGFM-OAHLLOKOSA-N
XLogP1.34
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (CID 137084168) is 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is O=C(NCC[C@H]1CCCCN1Cc1ccccc1)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is CTJCVIYQVJNGFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N6O2/c25-17(20-12-16-21-18(26)23-22-16)19-10-9-15-8-4-5-11-24(15)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,19,20,25)(H2,21,22,23,26)/t15-/m1/s1.
What are the key properties of 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 358.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 137084168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).